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Compound Detail

CHEMBL1341108

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O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1341108
Phase Preclinical
Structure Type MOL
InChI Key ITNHXBIEOHMRCY-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.7
MW (Da)
5.89
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClF7NO2
MW 429.72
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.64

Activity Summary

EC50 4 meas. best 5.75
IC50 4 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.75 5.595 1768.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.24 5.24 5772.0 1
Streptococcus
CHEMBL612313
 EC50 5.13 5.13 7489.0 1
Unchecked
CHEMBL612545
 IC50 5.13 4.6867 7426.0 3
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.28 4.28 52800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 1768.0 nM 5.75 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptokinase A EC50 = 3620.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 5772.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 7489.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 7426.0 nM 5.13 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Unchecked IC50 = 33210.0 nM 4.48 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 35600.0 nM 4.45 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 52800.0 nM 4.28 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine